Structure Database (LMSD)

Common Name
Emmotin A
Systematic Name
Synonyms
LM ID
LMPR0103200001
Formula
C16H22O4
Exact Mass
Calculate m/z
278.15181
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Poraqueiba guianensis (#597260)
Magnoliopsida (#3398)
Sesquiterpenoid emmotins from two Poraqueiba species,
Phytochemistry, 1995

String Representations

InChiKey (Click to copy)
GRTATZFIZSZURL-GXTWGEPZSA-N
InChi (Click to copy)
InChI=1S/C16H22O4/c1-9-5-6-10(8-20-4)13-11(9)7-12(16(2,3)19)14(17)15(13)18/h5-6,12,14,17,19H,7-8H2,1-4H3/t12-,14+/m0/s1
SMILES (Click to copy)
C1=C(COC)C2C(=O)[C@H](O)[C@@H](C(O)(C)C)CC=2C(C)=C1

Other Databases

CHEBI ID
166674
PubChem CID
42608142

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 274.34
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.20
Molar Refractivity 76.75

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Updated at
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